Input 23-td_qedft_breit_pxlda_adiabatic.02-td.inp
Commits >
Commit d89ed1adec8f63937926022ba961c15ddb98b66b >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -1.351259613523206e+01 | -1.351259613523188e+01 | 2.520000000000000e-13 | -1.811883976188255e-13 | PASS |
| Energy [step 52] | -1.351221767670789e+01 | -1.351221767670754e+01 | 4.630000000000000e-13 | -3.499422973618493e-13 | PASS |
| Multipoles [step 0] | 2.233550663259780e-16 | 0.000000000000000e+00 | 1.000000000000000e-15 | 2.233550663259780e-16 | PASS |
| Multipoles [step 52] | -3.817238054772909e-03 | -3.817238054773396e-03 | 6.510000000000000e-14 | 4.870236158804886e-16 | PASS |